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176_3_982669 Dupes Run TOTOPOL

Structure Data

Name

176_3_982669

Type Code

n/a

Spacegroup

176

P 63/m

Energy (eV/TO₂)

0.80

FD (T/1000 Å³)

25.745

UC volume (Å³)

1398.310

avg. TD₁₀

908

Lattice Parameters

10.550

14.505

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 24 40 54 80 120 156 196 228 266 330 410 472 524
VS T1	3.6_{2}.8_{3}.8_{3}.8_{3}.8_{3}
CS T2	1 4 10 21 38 62 89 114 143 184 238 294 340 383 441 523
VS T2	4.6.4.6.6.8_{2}

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_176_3_982669_bgbmin.cif
# energy = 0.803259
#FD = 25.75 T-atoms/1000 Angstroms^3

_cell_length_a           10.5505
_cell_length_b           10.5505
_cell_length_c           14.5053
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 63/m'
_symmetry_Int_Tables_number 176

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.56921 0.43078 0.00016
O O_11_1 0.52511 0.26353 0.00963
O O_12_1 -0.07321 0.37479 0.08598
O O_13_1 0.63582 0.53181 -0.09619
Si Si2 0.00000 0.28966 0.14118
O O_22_1 0.02483 0.33512 0.25000
O O_23_1 0.11630 0.26085 0.09397
O O_23_2 0.28703 0.15711 0.13237
Si Si3 0.26408 0.30284 0.14185
O O_33_1 0.25982 0.32844 0.25000

_iza_sc_Energy_eV_TO2 = 0.803259

_iza_sc_FrameworkDensity = 25.745168

_iza_sc_avgTD10 = 907.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 40 54 80 120 156 196 228 266 330 410 472 524 
1 4 10 21 38 62 89 114 143 184 238 294 340 383 441 523 
1 4 10 21 38 62 89 114 143 184 238 294 340 383 441 523

loop_
_iza_sc_VertexSymbols
3.6_{2}.8_{3}.8_{3}.8_{3}.8_{3}
4.6.4.6.6.8_{2}
4.6.4.6.6.8_{2}

#MMJT_TO_anneal_parms 30 10.550538031 14.505306844 0.569213828 0.430783315 0.000156269 0.000001015 0.289661894 0.141178912 0.264077237 0.302841598 0.141847328 0.525106150 0.263530397 0.009633837 -0.073206878 0.374792383 0.085976334 0.635816928 0.531809908 -0.096188179 0.024832307 0.335121306 0.116296441 0.260847174 0.093974239 0.287029557 0.157109973 0.132374364 0.259818886 0.328437767 0.803258871
# Graph Descriptor
# 176
# 3
# 0 0 0 
# 7
# 0 2 0
# 0 3 1
# 0 10 2
# 1 15 1
# 1 0 2
# 1 1 2
# 2 15 2